About

This repository provides a model for "Neural Mulliken Analysis: Molecular Graphs from Density Matrices for QSPR on Raw Quantum-Chemical Data" paper (also available as a preprint which doesn't cover the model provided here).

A notebook with minimal inference example is also available (see rhnet2.ipynb). For general RhNet2 model implementation see the corresponding repository.

Contents

• Repo structure
• Model
• Quantum Chemical Data

Repo structure

+-- rhnet2.ipynb               # Data preprocessing, model loading and inference example
+-- data_utils.py              # Data preprocessing utilities
+-- RhNet2SC2_results.csv      # Predictions for Solubility Challenge (2019) test sets 
+-- model                      # RhNet2SC2 model
+-- data_example               # Examples of DFT calculations of the test sets compounds
|   +-- set2                   # Solubility Challenge (2019) SET2 compounds
|   |   +-- clofazimine.zip    # ORCA calculation for Clofazimine

Model

The model provided here was trained and tested using test sets from the Second Solubility Challenge (SC-2, link, link). Evaluation results are available in RhNet2SC2_results.csv. For model and fitting details see the corresponding paper

Quantum Chemical Data

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